Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irc ts opt and freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.87043 2.7952 -0.72399 C -0.87043 1.6289 -1.41358 C -0.90276 0.34231 -0.72992 C -0.90276 0.34231 0.72992 C -0.87043 1.6289 1.41358 C -0.87043 2.7952 0.72399 H -0.86571 3.75913 -1.23183 H -0.86288 1.61284 -2.50333 H -0.86288 1.61284 2.50333 H -0.86571 3.75913 1.23183 C -0.71987 -0.83596 1.41321 H -1.11619 -1.79465 1.09227 H -0.45991 -0.84016 2.46557 C -0.71987 -0.83596 -1.41321 H -0.45991 -0.84016 -2.46557 H -1.11619 -1.79465 -1.09227 S 1.08133 -1.44104 0. O 2.14742 -0.4971 0. O 1.15441 -2.86488 0. Add virtual bond connecting atoms S17 and C11 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and H12 Dist= 4.69D+00. Add virtual bond connecting atoms S17 and C14 Dist= 4.47D+00. Add virtual bond connecting atoms S17 and H16 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,7) 1.0895 estimate D2E/DX2 ! ! R4 R(2,3) 1.4573 estimate D2E/DX2 ! ! R5 R(2,8) 1.0899 estimate D2E/DX2 ! ! R6 R(3,4) 1.4598 estimate D2E/DX2 ! ! R7 R(3,14) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4573 estimate D2E/DX2 ! ! R9 R(4,11) 1.3743 estimate D2E/DX2 ! ! R10 R(5,6) 1.3549 estimate D2E/DX2 ! ! R11 R(5,9) 1.0899 estimate D2E/DX2 ! ! R12 R(6,10) 1.0895 estimate D2E/DX2 ! ! R13 R(11,12) 1.0859 estimate D2E/DX2 ! ! R14 R(11,13) 1.084 estimate D2E/DX2 ! ! R15 R(11,17) 2.368 estimate D2E/DX2 ! ! R16 R(12,17) 2.4794 estimate D2E/DX2 ! ! R17 R(14,15) 1.084 estimate D2E/DX2 ! ! R18 R(14,16) 1.0859 estimate D2E/DX2 ! ! R19 R(14,17) 2.368 estimate D2E/DX2 ! ! R20 R(16,17) 2.4794 estimate D2E/DX2 ! ! R21 R(17,18) 1.4239 estimate D2E/DX2 ! ! R22 R(17,19) 1.4257 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.5942 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.6235 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.7816 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4123 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.4376 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.1426 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.9774 estimate D2E/DX2 ! ! A8 A(2,3,14) 121.3817 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.8145 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.9774 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.8145 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.3817 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.4123 estimate D2E/DX2 ! ! A14 A(4,5,9) 117.1426 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.4376 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.5942 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.7816 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.6235 estimate D2E/DX2 ! ! A19 A(4,11,12) 124.154 estimate D2E/DX2 ! ! A20 A(4,11,13) 121.1927 estimate D2E/DX2 ! ! A21 A(4,11,17) 91.3514 estimate D2E/DX2 ! ! A22 A(12,11,13) 111.7794 estimate D2E/DX2 ! ! A23 A(13,11,17) 113.3263 estimate D2E/DX2 ! ! A24 A(3,14,15) 121.1927 estimate D2E/DX2 ! ! A25 A(3,14,16) 124.154 estimate D2E/DX2 ! ! A26 A(3,14,17) 91.3514 estimate D2E/DX2 ! ! A27 A(15,14,16) 111.7794 estimate D2E/DX2 ! ! A28 A(15,14,17) 113.3263 estimate D2E/DX2 ! ! A29 A(11,17,14) 73.28 estimate D2E/DX2 ! ! A30 A(11,17,16) 67.9871 estimate D2E/DX2 ! ! A31 A(11,17,18) 113.5839 estimate D2E/DX2 ! ! A32 A(11,17,19) 107.108 estimate D2E/DX2 ! ! A33 A(12,17,14) 67.9871 estimate D2E/DX2 ! ! A34 A(12,17,16) 52.2774 estimate D2E/DX2 ! ! A35 A(12,17,18) 139.3001 estimate D2E/DX2 ! ! A36 A(12,17,19) 84.4335 estimate D2E/DX2 ! ! A37 A(14,17,18) 113.5839 estimate D2E/DX2 ! ! A38 A(14,17,19) 107.108 estimate D2E/DX2 ! ! A39 A(16,17,18) 139.3001 estimate D2E/DX2 ! ! A40 A(16,17,19) 84.4335 estimate D2E/DX2 ! ! A41 A(18,17,19) 128.5844 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.4898 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.5353 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.8018 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.1731 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.7194 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7194 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.4521 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -171.0201 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.5307 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 9.9627 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -169.7373 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 169.7373 estimate D2E/DX2 ! ! D16 D(14,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,14,15) 5.4209 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -153.7892 estimate D2E/DX2 ! ! D19 D(2,3,14,17) 123.93 estimate D2E/DX2 ! ! D20 D(4,3,14,15) -163.9587 estimate D2E/DX2 ! ! D21 D(4,3,14,16) 36.8312 estimate D2E/DX2 ! ! D22 D(4,3,14,17) -45.4497 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 1.4521 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.5307 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 171.0201 estimate D2E/DX2 ! ! D26 D(11,4,5,9) -9.9627 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -36.8312 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 163.9587 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 45.4497 estimate D2E/DX2 ! ! D30 D(5,4,11,12) 153.7892 estimate D2E/DX2 ! ! D31 D(5,4,11,13) -5.4209 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -123.93 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -1.4898 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 178.8018 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.5353 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.1731 estimate D2E/DX2 ! ! D37 D(4,11,17,14) -50.4055 estimate D2E/DX2 ! ! D38 D(4,11,17,16) -77.1663 estimate D2E/DX2 ! ! D39 D(4,11,17,18) 58.5411 estimate D2E/DX2 ! ! D40 D(4,11,17,19) -153.639 estimate D2E/DX2 ! ! D41 D(13,11,17,14) -175.4595 estimate D2E/DX2 ! ! D42 D(13,11,17,16) 157.7797 estimate D2E/DX2 ! ! D43 D(13,11,17,18) -66.5129 estimate D2E/DX2 ! ! D44 D(13,11,17,19) 81.307 estimate D2E/DX2 ! ! D45 D(3,14,17,11) 50.4055 estimate D2E/DX2 ! ! D46 D(3,14,17,12) 77.1663 estimate D2E/DX2 ! ! D47 D(3,14,17,18) -58.5411 estimate D2E/DX2 ! ! D48 D(3,14,17,19) 153.639 estimate D2E/DX2 ! ! D49 D(15,14,17,11) 175.4595 estimate D2E/DX2 ! ! D50 D(15,14,17,12) -157.7797 estimate D2E/DX2 ! ! D51 D(15,14,17,18) 66.5129 estimate D2E/DX2 ! ! D52 D(15,14,17,19) -81.307 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870427 2.795198 -0.723992 2 6 0 -0.870427 1.628899 -1.413580 3 6 0 -0.902762 0.342311 -0.729923 4 6 0 -0.902762 0.342311 0.729923 5 6 0 -0.870427 1.628899 1.413580 6 6 0 -0.870427 2.795198 0.723992 7 1 0 -0.865706 3.759130 -1.231827 8 1 0 -0.862885 1.612840 -2.503327 9 1 0 -0.862885 1.612840 2.503327 10 1 0 -0.865706 3.759130 1.231827 11 6 0 -0.719870 -0.835963 1.413208 12 1 0 -1.116192 -1.794651 1.092266 13 1 0 -0.459912 -0.840164 2.465572 14 6 0 -0.719870 -0.835963 -1.413208 15 1 0 -0.459912 -0.840164 -2.465572 16 1 0 -1.116192 -1.794651 -1.092266 17 16 0 1.081328 -1.441044 0.000000 18 8 0 2.147418 -0.497099 0.000000 19 8 0 1.154408 -2.864883 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180462 3.396481 3.940113 3.453684 2.137976 11 C 4.216114 3.753524 2.452507 1.374284 2.469456 12 H 4.942257 4.249748 2.816475 2.177947 3.447367 13 H 4.853627 4.616559 3.435921 2.146355 2.715047 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715047 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177947 2.816475 4.249748 17 S 4.720091 3.902833 2.765819 2.765819 3.902833 18 O 4.524464 3.952906 3.246690 3.246690 3.952906 19 O 6.054803 5.127596 3.879540 3.879540 5.127596 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463654 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.611154 6.025665 4.960186 3.696789 5.561178 13 H 4.051849 5.915144 5.556039 2.486170 4.779153 14 C 4.216114 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779153 2.486170 5.556039 5.915144 16 H 4.942257 5.561178 3.696789 4.960186 6.025665 17 S 4.720091 5.687719 4.401456 4.401456 5.687719 18 O 4.524464 5.358339 4.447518 4.447518 5.358339 19 O 6.054803 7.033904 5.512361 5.512361 7.033904 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084005 1.796585 0.000000 14 C 2.826416 2.711744 3.887484 0.000000 15 H 3.887484 3.741652 4.931144 1.084005 0.000000 16 H 2.711744 2.184532 3.741652 1.085890 1.796585 17 S 2.368036 2.479350 2.969095 2.368036 2.969095 18 O 3.214549 3.678021 3.604845 3.214549 3.604845 19 O 3.102675 2.737529 3.575551 3.102675 3.575551 16 17 18 19 16 H 0.000000 17 S 2.479350 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737529 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446448 -2.852833 0.723992 2 6 0 -0.058781 -1.801645 1.413580 3 6 0 -0.645262 -0.656047 0.729923 4 6 0 -0.645262 -0.656047 -0.729923 5 6 0 -0.058781 -1.801645 -1.413580 6 6 0 0.446448 -2.852833 -0.723992 7 1 0 0.868269 -3.719583 1.231827 8 1 0 -0.058940 -1.783904 2.503327 9 1 0 -0.058940 -1.783904 -2.503327 10 1 0 0.868269 -3.719583 -1.231827 11 6 0 -0.990837 0.485161 -1.413208 12 1 0 -1.763337 1.177547 -1.092266 13 1 0 -0.758356 0.601559 -2.465572 14 6 0 -0.990837 0.485161 1.413208 15 1 0 -0.758356 0.601559 2.465572 16 1 0 -1.763337 1.177547 1.092266 17 16 0 0.370472 1.810783 0.000000 18 8 0 1.740249 1.421823 0.000000 19 8 0 -0.180453 3.125751 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052790 0.7011202 0.6546367 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116850244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 31 Cut=1.00D-07 Err=1.64D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.400173708698E-02 A.U. after 19 cycles NFock= 18 Conv=0.82D-08 -V/T= 1.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659636 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 S 1.340364 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071040 14 C -0.071040 17 S 1.340364 18 O -0.643899 19 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6227 Y= -2.4716 Z= 0.0000 Tot= 2.9566 N-N= 3.377116850244D+02 E-N=-6.035222925858D+02 KE=-3.434125099563D+01 Symmetry A' KE=-2.196148513337D+01 Symmetry A" KE=-1.237976586226D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000079 -0.000001505 -0.000002835 2 6 0.000000942 0.000003403 -0.000000273 3 6 0.000000277 -0.000007121 -0.000005155 4 6 0.000000277 -0.000007121 0.000005155 5 6 0.000000942 0.000003403 0.000000273 6 6 0.000000079 -0.000001505 0.000002835 7 1 -0.000000034 0.000000172 -0.000000125 8 1 -0.000000099 0.000000092 -0.000000077 9 1 -0.000000099 0.000000092 0.000000077 10 1 -0.000000034 0.000000172 0.000000125 11 6 -0.000008013 0.000006531 0.000000325 12 1 0.000001852 0.000000088 -0.000000182 13 1 0.000000737 -0.000000213 -0.000000531 14 6 -0.000008013 0.000006531 -0.000000325 15 1 0.000000737 -0.000000213 0.000000531 16 1 0.000001852 0.000000088 0.000000182 17 16 0.000007175 -0.000002419 0.000000000 18 8 0.000001128 0.000000598 0.000000000 19 8 0.000000212 -0.000001073 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008013 RMS 0.000002912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005517 RMS 0.000001194 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01596 0.01693 0.01851 0.01993 0.02037 Eigenvalues --- 0.02064 0.02084 0.02200 0.02325 0.02392 Eigenvalues --- 0.02652 0.03093 0.03256 0.04801 0.05334 Eigenvalues --- 0.05902 0.07269 0.07515 0.07919 0.09737 Eigenvalues --- 0.14222 0.15395 0.15898 0.15993 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.18939 0.19795 Eigenvalues --- 0.21995 0.22520 0.23729 0.31513 0.32181 Eigenvalues --- 0.33094 0.34825 0.34825 0.34867 0.34867 Eigenvalues --- 0.35515 0.35515 0.35709 0.36765 0.37961 Eigenvalues --- 0.44776 0.48579 0.51533 0.53104 1.07655 Eigenvalues --- 1.08589 RFO step: Lambda= 0.00000000D+00 EMin= 1.59608302D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.37D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00001 0.00001 2.73630 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00001 0.00001 2.75392 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 0.00001 0.00001 2.75872 R7 2.59702 -0.00001 0.00000 -0.00001 -0.00001 2.59701 R8 2.75391 0.00000 0.00000 0.00001 0.00001 2.75392 R9 2.59702 -0.00001 0.00000 -0.00001 -0.00001 2.59701 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47494 0.00000 0.00000 0.00007 0.00007 4.47501 R16 4.68529 0.00000 0.00000 -0.00001 -0.00001 4.68529 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05204 0.00000 0.00000 0.00000 0.00000 2.05203 R19 4.47494 0.00000 0.00000 0.00007 0.00007 4.47501 R20 4.68529 0.00000 0.00000 -0.00001 -0.00001 4.68529 R21 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 R22 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A8 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11850 A9 2.09116 0.00000 0.00000 0.00001 0.00001 2.09116 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 A11 2.09116 0.00000 0.00000 0.00001 0.00001 2.09116 A12 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11850 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.16690 0.00000 0.00000 0.00001 0.00001 2.16691 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59438 0.00000 0.00000 0.00000 0.00000 1.59438 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97792 0.00000 0.00000 -0.00001 -0.00001 1.97791 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 2.16690 0.00000 0.00000 0.00001 0.00001 2.16691 A26 1.59438 0.00000 0.00000 0.00000 0.00000 1.59438 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97792 0.00000 0.00000 -0.00001 -0.00001 1.97791 A29 1.27898 0.00000 0.00000 -0.00001 -0.00001 1.27896 A30 1.18660 0.00000 0.00000 0.00000 0.00000 1.18659 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98241 A32 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A33 1.18660 0.00000 0.00000 0.00000 0.00000 1.18659 A34 0.91241 0.00000 0.00000 0.00000 0.00000 0.91241 A35 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A36 1.47364 0.00000 0.00000 0.00000 0.00000 1.47364 A37 1.98241 0.00000 0.00000 0.00000 0.00000 1.98241 A38 1.86939 0.00000 0.00000 0.00000 0.00000 1.86939 A39 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A40 1.47364 0.00000 0.00000 0.00000 0.00000 1.47364 A41 2.24422 0.00000 0.00000 0.00000 0.00000 2.24422 D1 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D2 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D10 -2.98486 0.00000 0.00000 0.00001 0.00001 -2.98486 D11 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D12 0.17388 0.00000 0.00000 0.00001 0.00001 0.17389 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96247 0.00000 0.00000 0.00001 0.00001 -2.96247 D15 2.96247 0.00000 0.00000 -0.00001 -0.00001 2.96247 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09461 0.00000 0.00000 0.00000 0.00000 0.09461 D18 -2.68413 0.00000 0.00000 -0.00005 -0.00005 -2.68418 D19 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16298 D20 -2.86162 0.00000 0.00000 0.00001 0.00001 -2.86161 D21 0.64283 0.00000 0.00000 -0.00005 -0.00005 0.64278 D22 -0.79325 0.00000 0.00000 0.00000 0.00000 -0.79325 D23 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D24 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D25 2.98486 0.00000 0.00000 -0.00001 -0.00001 2.98486 D26 -0.17388 0.00000 0.00000 -0.00001 -0.00001 -0.17389 D27 -0.64283 0.00000 0.00000 0.00005 0.00005 -0.64278 D28 2.86162 0.00000 0.00000 -0.00001 -0.00001 2.86161 D29 0.79325 0.00000 0.00000 0.00000 0.00000 0.79325 D30 2.68413 0.00000 0.00000 0.00005 0.00005 2.68418 D31 -0.09461 0.00000 0.00000 0.00000 0.00000 -0.09461 D32 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D33 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87974 D38 -1.34681 0.00000 0.00000 0.00000 0.00000 -1.34680 D39 1.02173 0.00000 0.00000 0.00000 0.00000 1.02174 D40 -2.68151 0.00000 0.00000 0.00001 0.00001 -2.68150 D41 -3.06235 0.00000 0.00000 0.00001 0.00001 -3.06234 D42 2.75377 0.00000 0.00000 0.00000 0.00000 2.75378 D43 -1.16087 0.00000 0.00000 0.00000 0.00000 -1.16087 D44 1.41907 0.00000 0.00000 0.00001 0.00001 1.41908 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87974 D46 1.34681 0.00000 0.00000 0.00000 0.00000 1.34680 D47 -1.02173 0.00000 0.00000 0.00000 0.00000 -1.02174 D48 2.68151 0.00000 0.00000 -0.00001 -0.00001 2.68150 D49 3.06235 0.00000 0.00000 -0.00001 -0.00001 3.06234 D50 -2.75377 0.00000 0.00000 0.00000 0.00000 -2.75378 D51 1.16087 0.00000 0.00000 0.00000 0.00000 1.16087 D52 -1.41907 0.00000 0.00000 -0.00001 -0.00001 -1.41908 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.443066D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.154 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.1927 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7794 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3263 -DE/DX = 0.0 ! ! A24 A(3,14,15) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,14,16) 124.154 -DE/DX = 0.0 ! ! A26 A(3,14,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,14,17) 113.3263 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.28 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.5839 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.108 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(12,17,16) 52.2774 -DE/DX = 0.0 ! ! A35 A(12,17,18) 139.3001 -DE/DX = 0.0 ! ! A36 A(12,17,19) 84.4335 -DE/DX = 0.0 ! ! A37 A(14,17,18) 113.5839 -DE/DX = 0.0 ! ! A38 A(14,17,19) 107.108 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.3001 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4335 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7194 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -171.0201 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7373 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 169.7373 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -153.7892 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) 123.93 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) -163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) 36.8312 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) -45.4497 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0201 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -36.8312 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 163.9587 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 153.7892 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -5.4209 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -123.93 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) -50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) -77.1663 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) 58.5411 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) -153.639 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,11,17,16) 157.7797 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -66.5129 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 81.307 -DE/DX = 0.0 ! ! D45 D(3,14,17,11) 50.4055 -DE/DX = 0.0 ! ! D46 D(3,14,17,12) 77.1663 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) -58.5411 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) 153.639 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 175.4595 -DE/DX = 0.0 ! ! D50 D(15,14,17,12) -157.7797 -DE/DX = 0.0 ! ! D51 D(15,14,17,18) 66.5129 -DE/DX = 0.0 ! ! D52 D(15,14,17,19) -81.307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870427 2.795198 -0.723992 2 6 0 -0.870427 1.628899 -1.413580 3 6 0 -0.902762 0.342311 -0.729923 4 6 0 -0.902762 0.342311 0.729923 5 6 0 -0.870427 1.628899 1.413580 6 6 0 -0.870427 2.795198 0.723992 7 1 0 -0.865706 3.759130 -1.231827 8 1 0 -0.862885 1.612840 -2.503327 9 1 0 -0.862885 1.612840 2.503327 10 1 0 -0.865706 3.759130 1.231827 11 6 0 -0.719870 -0.835963 1.413208 12 1 0 -1.116192 -1.794651 1.092266 13 1 0 -0.459912 -0.840164 2.465572 14 6 0 -0.719870 -0.835963 -1.413208 15 1 0 -0.459912 -0.840164 -2.465572 16 1 0 -1.116192 -1.794651 -1.092266 17 16 0 1.081328 -1.441044 0.000000 18 8 0 2.147418 -0.497099 0.000000 19 8 0 1.154408 -2.864883 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180462 3.396481 3.940113 3.453684 2.137976 11 C 4.216114 3.753524 2.452507 1.374284 2.469456 12 H 4.942257 4.249748 2.816475 2.177947 3.447367 13 H 4.853627 4.616559 3.435921 2.146355 2.715047 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715047 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177947 2.816475 4.249748 17 S 4.720091 3.902833 2.765819 2.765819 3.902833 18 O 4.524464 3.952906 3.246690 3.246690 3.952906 19 O 6.054803 5.127596 3.879540 3.879540 5.127596 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463654 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.611154 6.025665 4.960186 3.696789 5.561178 13 H 4.051849 5.915144 5.556039 2.486170 4.779153 14 C 4.216114 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779153 2.486170 5.556039 5.915144 16 H 4.942257 5.561178 3.696789 4.960186 6.025665 17 S 4.720091 5.687719 4.401456 4.401456 5.687719 18 O 4.524464 5.358339 4.447518 4.447518 5.358339 19 O 6.054803 7.033904 5.512361 5.512361 7.033904 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084005 1.796585 0.000000 14 C 2.826416 2.711744 3.887484 0.000000 15 H 3.887484 3.741652 4.931144 1.084005 0.000000 16 H 2.711744 2.184532 3.741652 1.085890 1.796585 17 S 2.368036 2.479350 2.969095 2.368036 2.969095 18 O 3.214549 3.678021 3.604845 3.214549 3.604845 19 O 3.102675 2.737529 3.575551 3.102675 3.575551 16 17 18 19 16 H 0.000000 17 S 2.479350 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737529 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446448 -2.852833 0.723992 2 6 0 -0.058781 -1.801645 1.413580 3 6 0 -0.645262 -0.656047 0.729923 4 6 0 -0.645262 -0.656047 -0.729923 5 6 0 -0.058781 -1.801645 -1.413580 6 6 0 0.446448 -2.852833 -0.723992 7 1 0 0.868269 -3.719583 1.231827 8 1 0 -0.058940 -1.783904 2.503327 9 1 0 -0.058940 -1.783904 -2.503327 10 1 0 0.868269 -3.719583 -1.231827 11 6 0 -0.990837 0.485161 -1.413208 12 1 0 -1.763337 1.177547 -1.092266 13 1 0 -0.758356 0.601559 -2.465572 14 6 0 -0.990837 0.485161 1.413208 15 1 0 -0.758356 0.601559 2.465572 16 1 0 -1.763337 1.177547 1.092266 17 16 0 0.370472 1.810783 0.000000 18 8 0 1.740249 1.421823 0.000000 19 8 0 -0.180453 3.125751 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052790 0.7011202 0.6546367 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.8704267,2.79519771,-0.723992|C,-0.8704267,1.628 89871,-1.41358|C,-0.9027617,0.34231071,-0.729923|C,-0.9027617,0.342310 71,0.729923|C,-0.8704267,1.62889871,1.41358|C,-0.8704267,2.79519771,0. 723992|H,-0.8657057,3.75912971,-1.231827|H,-0.86288469,1.61283971,-2.5 03327|H,-0.86288469,1.61283971,2.503327|H,-0.8657057,3.75912971,1.2318 27|C,-0.71986969,-0.83596329,1.413208|H,-1.11619169,-1.79465129,1.0922 66|H,-0.4599117,-0.84016429,2.465572|C,-0.71986969,-0.83596329,-1.4132 08|H,-0.4599117,-0.84016429,-2.465572|H,-1.11619169,-1.79465129,-1.092 266|S,1.0813283,-1.44104429,0.|O,2.1474183,-0.49709929,0.|O,1.15440831 ,-2.86488329,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0040017|RMSD =8.203e-009|RMSF=2.912e-006|Dipole=-0.9966267,0.5998651,0.|PG=CS [SG(O 2S1),X(C8H8)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 12:30:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irc ts opt and freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8704267,2.79519771,-0.723992 C,0,-0.8704267,1.62889871,-1.41358 C,0,-0.9027617,0.34231071,-0.729923 C,0,-0.9027617,0.34231071,0.729923 C,0,-0.8704267,1.62889871,1.41358 C,0,-0.8704267,2.79519771,0.723992 H,0,-0.8657057,3.75912971,-1.231827 H,0,-0.86288469,1.61283971,-2.503327 H,0,-0.86288469,1.61283971,2.503327 H,0,-0.8657057,3.75912971,1.231827 C,0,-0.71986969,-0.83596329,1.413208 H,0,-1.11619169,-1.79465129,1.092266 H,0,-0.4599117,-0.84016429,2.465572 C,0,-0.71986969,-0.83596329,-1.413208 H,0,-0.4599117,-0.84016429,-2.465572 H,0,-1.11619169,-1.79465129,-1.092266 S,0,1.0813283,-1.44104429,0. O,0,2.1474183,-0.49709929,0. O,0,1.15440831,-2.86488329,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.368 calculate D2E/DX2 analytically ! ! R16 R(12,17) 2.4794 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(14,17) 2.368 calculate D2E/DX2 analytically ! ! R20 R(16,17) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.8145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8145 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4123 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 124.154 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 121.1927 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 91.3514 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 111.7794 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 113.3263 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 124.154 calculate D2E/DX2 analytically ! ! A26 A(3,14,17) 91.3514 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 111.7794 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 113.3263 calculate D2E/DX2 analytically ! ! A29 A(11,17,14) 73.28 calculate D2E/DX2 analytically ! ! A30 A(11,17,16) 67.9871 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 113.5839 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 107.108 calculate D2E/DX2 analytically ! ! A33 A(12,17,14) 67.9871 calculate D2E/DX2 analytically ! ! A34 A(12,17,16) 52.2774 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 139.3001 calculate D2E/DX2 analytically ! ! A36 A(12,17,19) 84.4335 calculate D2E/DX2 analytically ! ! A37 A(14,17,18) 113.5839 calculate D2E/DX2 analytically ! ! A38 A(14,17,19) 107.108 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 139.3001 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 84.4335 calculate D2E/DX2 analytically ! ! A41 A(18,17,19) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.5353 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8018 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7194 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7194 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -171.0201 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5307 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 9.9627 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7373 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 169.7373 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 5.4209 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -153.7892 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,17) 123.93 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) -163.9587 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) 36.8312 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,17) -45.4497 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.5307 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0201 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -9.9627 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -36.8312 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 163.9587 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 45.4497 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 153.7892 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -5.4209 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -123.93 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 178.8018 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.5353 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1731 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,14) -50.4055 calculate D2E/DX2 analytically ! ! D38 D(4,11,17,16) -77.1663 calculate D2E/DX2 analytically ! ! D39 D(4,11,17,18) 58.5411 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,19) -153.639 calculate D2E/DX2 analytically ! ! D41 D(13,11,17,14) -175.4595 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,16) 157.7797 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) -66.5129 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 81.307 calculate D2E/DX2 analytically ! ! D45 D(3,14,17,11) 50.4055 calculate D2E/DX2 analytically ! ! D46 D(3,14,17,12) 77.1663 calculate D2E/DX2 analytically ! ! D47 D(3,14,17,18) -58.5411 calculate D2E/DX2 analytically ! ! D48 D(3,14,17,19) 153.639 calculate D2E/DX2 analytically ! ! D49 D(15,14,17,11) 175.4595 calculate D2E/DX2 analytically ! ! D50 D(15,14,17,12) -157.7797 calculate D2E/DX2 analytically ! ! D51 D(15,14,17,18) 66.5129 calculate D2E/DX2 analytically ! ! D52 D(15,14,17,19) -81.307 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870427 2.795198 -0.723992 2 6 0 -0.870427 1.628899 -1.413580 3 6 0 -0.902762 0.342311 -0.729923 4 6 0 -0.902762 0.342311 0.729923 5 6 0 -0.870427 1.628899 1.413580 6 6 0 -0.870427 2.795198 0.723992 7 1 0 -0.865706 3.759130 -1.231827 8 1 0 -0.862885 1.612840 -2.503327 9 1 0 -0.862885 1.612840 2.503327 10 1 0 -0.865706 3.759130 1.231827 11 6 0 -0.719870 -0.835963 1.413208 12 1 0 -1.116192 -1.794651 1.092266 13 1 0 -0.459912 -0.840164 2.465572 14 6 0 -0.719870 -0.835963 -1.413208 15 1 0 -0.459912 -0.840164 -2.465572 16 1 0 -1.116192 -1.794651 -1.092266 17 16 0 1.081328 -1.441044 0.000000 18 8 0 2.147418 -0.497099 0.000000 19 8 0 1.154408 -2.864883 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180462 3.396481 3.940113 3.453684 2.137976 11 C 4.216114 3.753524 2.452507 1.374284 2.469456 12 H 4.942257 4.249748 2.816475 2.177947 3.447367 13 H 4.853627 4.616559 3.435921 2.146355 2.715047 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715047 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177947 2.816475 4.249748 17 S 4.720091 3.902833 2.765819 2.765819 3.902833 18 O 4.524464 3.952906 3.246690 3.246690 3.952906 19 O 6.054803 5.127596 3.879540 3.879540 5.127596 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463654 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.611154 6.025665 4.960186 3.696789 5.561178 13 H 4.051849 5.915144 5.556039 2.486170 4.779153 14 C 4.216114 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779153 2.486170 5.556039 5.915144 16 H 4.942257 5.561178 3.696789 4.960186 6.025665 17 S 4.720091 5.687719 4.401456 4.401456 5.687719 18 O 4.524464 5.358339 4.447518 4.447518 5.358339 19 O 6.054803 7.033904 5.512361 5.512361 7.033904 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084005 1.796585 0.000000 14 C 2.826416 2.711744 3.887484 0.000000 15 H 3.887484 3.741652 4.931144 1.084005 0.000000 16 H 2.711744 2.184532 3.741652 1.085890 1.796585 17 S 2.368036 2.479350 2.969095 2.368036 2.969095 18 O 3.214549 3.678021 3.604845 3.214549 3.604845 19 O 3.102675 2.737529 3.575551 3.102675 3.575551 16 17 18 19 16 H 0.000000 17 S 2.479350 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737529 1.425713 2.567581 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446448 -2.852833 0.723992 2 6 0 -0.058781 -1.801645 1.413580 3 6 0 -0.645262 -0.656047 0.729923 4 6 0 -0.645262 -0.656047 -0.729923 5 6 0 -0.058781 -1.801645 -1.413580 6 6 0 0.446448 -2.852833 -0.723992 7 1 0 0.868269 -3.719583 1.231827 8 1 0 -0.058940 -1.783904 2.503327 9 1 0 -0.058940 -1.783904 -2.503327 10 1 0 0.868269 -3.719583 -1.231827 11 6 0 -0.990837 0.485161 -1.413208 12 1 0 -1.763337 1.177547 -1.092266 13 1 0 -0.758356 0.601559 -2.465572 14 6 0 -0.990837 0.485161 1.413208 15 1 0 -0.758356 0.601559 2.465572 16 1 0 -1.763337 1.177547 1.092266 17 16 0 0.370472 1.810783 0.000000 18 8 0 1.740249 1.421823 0.000000 19 8 0 -0.180453 3.125751 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052790 0.7011202 0.6546367 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7116850244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic irc ts opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173709210E-02 A.U. after 2 cycles NFock= 1 Conv=0.99D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=3.35D-01 Max=5.91D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=7.59D-02 Max=1.05D+00 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=2.29D-02 Max=1.88D-01 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=6.70D-03 Max=8.23D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=1.30D-03 Max=1.43D-02 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=2.92D-04 Max=2.48D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 36 RMS=1.02D-04 Max=8.83D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 36 RMS=2.60D-05 Max=2.62D-04 NDo= 36 LinEq1: Iter= 8 NonCon= 36 RMS=4.84D-06 Max=3.91D-05 NDo= 36 LinEq1: Iter= 9 NonCon= 23 RMS=7.98D-07 Max=6.64D-06 NDo= 36 LinEq1: Iter= 10 NonCon= 10 RMS=1.10D-07 Max=8.78D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 2 RMS=1.71D-08 Max=1.17D-07 NDo= 36 LinEq1: Iter= 12 NonCon= 0 RMS=3.00D-09 Max=2.49D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659636 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 S 1.340364 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071040 14 C -0.071040 17 S 1.340364 18 O -0.643899 19 O -0.672865 APT charges: 1 1 C -0.161638 2 C -0.167413 3 C -0.074333 4 C -0.074333 5 C -0.167413 6 C -0.161638 7 H 0.190549 8 H 0.178707 9 H 0.178707 10 H 0.190549 11 C -0.286993 12 H 0.127346 13 H 0.218647 14 C -0.286993 15 H 0.218647 16 H 0.127346 17 S 1.651133 18 O -0.766307 19 O -0.934564 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028911 2 C 0.011294 3 C -0.074333 4 C -0.074333 5 C 0.011294 6 C 0.028911 11 C 0.059000 14 C 0.059000 17 S 1.651133 18 O -0.766307 19 O -0.934564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6227 Y= -2.4716 Z= 0.0000 Tot= 2.9566 N-N= 3.377116850244D+02 E-N=-6.035222925883D+02 KE=-3.434125099465D+01 Symmetry A' KE=-2.196148513267D+01 Symmetry A" KE=-1.237976586198D+01 Exact polarizability: 63.733 -21.910 162.506 0.000 0.000 103.356 Approx polarizability: 58.701 -29.644 133.630 0.000 0.000 83.746 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.5865 -1.6150 -1.5218 -0.2509 -0.0181 0.8012 Low frequencies --- 1.4289 73.6306 77.7395 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.7105304 34.7329829 68.5389248 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A" Frequencies -- -486.5865 73.6306 77.7395 Red. masses -- 5.9708 7.6310 6.2037 Frc consts -- 0.8329 0.0244 0.0221 IR Inten -- 9.3366 2.8409 1.1403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.21 0.19 0.00 0.13 0.07 -0.04 2 6 -0.03 0.02 -0.01 0.02 0.10 0.00 0.21 0.11 -0.05 3 6 0.04 -0.04 -0.05 -0.11 0.03 0.00 0.06 0.03 -0.04 4 6 0.04 -0.04 0.05 -0.11 0.03 0.00 -0.06 -0.03 -0.04 5 6 -0.03 0.02 0.01 0.02 0.10 0.00 -0.21 -0.11 -0.05 6 6 -0.01 -0.01 0.02 0.21 0.19 0.00 -0.13 -0.07 -0.04 7 1 -0.01 0.01 0.01 0.35 0.26 0.00 0.24 0.12 -0.04 8 1 -0.02 0.02 -0.02 -0.01 0.09 0.00 0.39 0.20 -0.05 9 1 -0.02 0.02 0.02 -0.01 0.09 0.00 -0.39 -0.20 -0.05 10 1 -0.01 0.01 -0.01 0.35 0.26 0.00 -0.24 -0.12 -0.04 11 6 0.24 0.23 0.16 -0.15 0.03 0.01 -0.05 -0.05 -0.07 12 1 -0.21 -0.16 -0.06 -0.16 0.01 0.03 0.05 0.04 -0.04 13 1 0.38 0.27 0.20 -0.17 0.04 0.01 -0.10 -0.10 -0.08 14 6 0.24 0.23 -0.16 -0.15 0.03 -0.01 0.05 0.05 -0.07 15 1 0.38 0.27 -0.20 -0.17 0.04 -0.01 0.10 0.10 -0.08 16 1 -0.21 -0.16 0.06 -0.16 0.01 -0.03 -0.05 -0.04 -0.04 17 16 -0.17 -0.16 0.00 -0.04 -0.10 0.00 0.00 0.00 0.03 18 8 -0.08 0.02 0.00 -0.12 -0.40 0.00 0.00 0.00 0.42 19 8 0.03 -0.04 0.00 0.25 0.03 0.00 0.00 0.00 -0.16 4 5 6 A" A' A" Frequencies -- 97.9608 149.9221 165.3643 Red. masses -- 6.5299 10.1532 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 3.5164 3.7851 13.6082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.08 0.10 0.18 0.00 0.10 0.04 -0.01 2 6 -0.08 -0.15 0.01 -0.12 0.07 0.00 0.11 0.03 0.00 3 6 -0.01 -0.05 0.10 -0.17 0.04 0.00 -0.05 -0.03 0.02 4 6 0.01 0.05 0.10 -0.17 0.04 0.00 0.05 0.03 0.02 5 6 0.08 0.15 0.01 -0.12 0.07 0.00 -0.11 -0.03 0.00 6 6 0.06 0.08 -0.08 0.10 0.18 0.00 -0.10 -0.04 -0.01 7 1 -0.13 -0.16 -0.14 0.25 0.25 0.00 0.25 0.10 -0.02 8 1 -0.16 -0.28 0.01 -0.21 0.03 0.00 0.23 0.08 0.00 9 1 0.16 0.28 0.01 -0.21 0.03 0.00 -0.23 -0.08 0.00 10 1 0.13 0.16 -0.14 0.25 0.25 0.00 -0.25 -0.10 -0.02 11 6 -0.04 0.09 0.18 -0.04 0.08 0.00 0.25 0.12 0.05 12 1 -0.10 0.01 0.22 0.03 0.17 0.00 0.19 0.11 -0.07 13 1 -0.07 0.17 0.18 -0.03 0.06 0.00 0.40 0.14 0.08 14 6 0.04 -0.09 0.18 -0.04 0.08 0.00 -0.25 -0.12 0.05 15 1 0.07 -0.17 0.18 -0.03 0.06 0.00 -0.40 -0.14 0.08 16 1 0.10 -0.01 0.22 0.03 0.17 0.00 -0.19 -0.11 -0.07 17 16 0.00 0.00 -0.01 0.17 -0.21 0.00 0.00 0.00 0.08 18 8 0.00 0.00 0.12 0.27 0.17 0.00 0.00 0.00 -0.15 19 8 0.00 0.00 -0.45 -0.25 -0.38 0.00 0.00 0.00 -0.11 7 8 9 A' A" A' Frequencies -- 227.6214 241.4280 287.6647 Red. masses -- 5.2896 13.2163 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 4.2463 80.7249 21.6086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.00 0.06 -0.01 -0.02 0.05 0.03 0.00 2 6 0.18 0.14 0.01 0.04 -0.06 0.04 -0.11 -0.04 -0.01 3 6 0.15 0.13 0.01 -0.03 -0.04 0.11 -0.01 0.03 0.01 4 6 0.15 0.13 -0.01 0.03 0.04 0.11 -0.01 0.03 -0.01 5 6 0.18 0.14 -0.01 -0.04 0.06 0.04 -0.11 -0.04 0.01 6 6 -0.15 -0.01 0.00 -0.06 0.01 -0.02 0.05 0.03 0.00 7 1 -0.32 -0.09 0.00 0.15 0.01 -0.07 0.11 0.06 0.00 8 1 0.37 0.24 0.00 0.10 -0.09 0.04 -0.26 -0.12 -0.01 9 1 0.37 0.24 0.00 -0.10 0.09 0.04 -0.26 -0.12 0.01 10 1 -0.32 -0.09 0.00 -0.15 -0.01 -0.07 0.11 0.06 0.00 11 6 -0.03 0.04 -0.05 0.19 0.15 0.15 0.18 0.01 -0.13 12 1 -0.03 0.02 -0.01 -0.03 -0.02 0.05 0.25 0.15 -0.28 13 1 -0.11 0.02 -0.07 0.30 0.17 0.17 0.33 -0.11 -0.11 14 6 -0.03 0.04 0.05 -0.19 -0.15 0.15 0.18 0.01 0.13 15 1 -0.11 0.02 0.07 -0.30 -0.17 0.17 0.33 -0.11 0.11 16 1 -0.03 0.02 0.01 0.03 0.02 0.05 0.25 0.15 0.28 17 16 0.01 -0.06 0.00 0.00 0.00 -0.50 0.02 0.08 0.00 18 8 -0.04 -0.20 0.00 0.00 0.00 0.28 -0.08 -0.20 0.00 19 8 -0.19 -0.16 0.00 0.00 0.00 0.27 -0.17 -0.01 0.00 10 11 12 A' A" A" Frequencies -- 366.2078 410.2183 442.5060 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 36.0596 0.4070 0.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.09 -0.06 -0.08 0.14 0.07 -0.07 2 6 -0.03 -0.06 0.02 0.08 -0.03 0.02 -0.10 -0.08 0.01 3 6 0.04 -0.05 0.00 0.06 0.03 0.14 -0.08 -0.01 0.10 4 6 0.04 -0.05 0.00 -0.06 -0.03 0.14 0.08 0.01 0.10 5 6 -0.03 -0.06 -0.02 -0.08 0.03 0.02 0.10 0.08 0.01 6 6 0.03 -0.03 0.00 0.09 0.06 -0.08 -0.14 -0.07 -0.07 7 1 0.04 -0.03 0.00 -0.29 -0.19 -0.14 0.49 0.22 -0.10 8 1 -0.13 -0.10 0.02 0.15 -0.12 0.02 -0.14 -0.20 0.01 9 1 -0.13 -0.10 -0.02 -0.15 0.12 0.02 0.14 0.20 0.01 10 1 0.04 -0.03 0.00 0.29 0.19 -0.14 -0.49 -0.22 -0.10 11 6 -0.04 0.07 0.22 0.07 -0.11 -0.04 -0.02 -0.11 -0.03 12 1 -0.06 -0.05 0.46 0.14 0.06 -0.26 -0.04 -0.10 -0.13 13 1 -0.21 0.27 0.21 0.18 -0.35 -0.06 0.03 -0.21 -0.03 14 6 -0.04 0.07 -0.22 -0.07 0.11 -0.04 0.02 0.11 -0.03 15 1 -0.21 0.27 -0.21 -0.18 0.35 -0.06 -0.03 0.21 -0.03 16 1 -0.06 -0.05 -0.46 -0.14 -0.06 -0.26 0.04 0.10 -0.13 17 16 0.09 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.01 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A' A" A' Frequencies -- 449.2674 486.3359 558.3642 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 44.1296 0.3790 1.1499 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.10 -0.14 0.13 -0.12 0.25 0.02 2 6 -0.11 -0.05 0.03 0.05 -0.16 0.11 -0.01 0.05 0.35 3 6 0.23 0.10 0.01 0.09 -0.18 -0.02 0.05 -0.16 0.02 4 6 0.23 0.10 -0.01 -0.09 0.18 -0.02 0.05 -0.16 -0.02 5 6 -0.11 -0.05 -0.03 -0.05 0.16 0.11 -0.01 0.05 -0.35 6 6 0.03 0.04 0.00 -0.10 0.14 0.13 -0.12 0.25 -0.02 7 1 -0.06 -0.01 -0.01 0.19 -0.17 -0.02 -0.05 0.14 -0.20 8 1 -0.49 -0.24 0.03 -0.02 -0.08 0.10 0.03 0.06 0.33 9 1 -0.49 -0.24 -0.03 0.02 0.08 0.10 0.03 0.06 -0.33 10 1 -0.06 -0.01 0.01 -0.19 0.17 -0.02 -0.05 0.14 0.20 11 6 -0.04 0.00 -0.03 -0.06 0.12 -0.17 0.08 -0.14 0.05 12 1 -0.01 -0.02 0.09 0.03 0.28 -0.35 0.08 -0.15 0.06 13 1 -0.30 -0.05 -0.09 0.00 -0.09 -0.19 0.10 -0.12 0.06 14 6 -0.04 0.00 0.03 0.06 -0.12 -0.17 0.08 -0.14 -0.05 15 1 -0.30 -0.05 0.09 0.00 0.09 -0.19 0.10 -0.12 -0.06 16 1 -0.01 -0.02 -0.09 -0.03 -0.28 -0.35 0.08 -0.15 -0.06 17 16 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 17 18 A" A' A" Frequencies -- 708.2469 729.4204 741.3108 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0155 3.3865 0.0024 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.01 0.01 0.00 0.00 -0.02 0.01 2 6 -0.04 0.00 -0.02 0.02 0.02 -0.01 0.01 -0.01 0.00 3 6 0.26 0.12 -0.03 0.01 0.00 0.00 0.02 0.01 0.00 4 6 -0.26 -0.12 -0.03 0.01 0.00 0.00 -0.02 -0.01 0.00 5 6 0.04 0.00 -0.02 0.02 0.02 0.01 -0.01 0.01 0.00 6 6 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.02 0.01 7 1 0.07 0.06 0.03 -0.21 -0.09 0.00 0.01 -0.02 -0.01 8 1 -0.53 -0.20 -0.01 -0.22 -0.09 0.00 0.06 0.02 0.00 9 1 0.53 0.20 -0.01 -0.22 -0.09 0.00 -0.06 -0.02 0.00 10 1 -0.07 -0.06 0.03 -0.21 -0.09 0.00 -0.01 0.02 -0.01 11 6 0.03 0.02 0.04 -0.05 -0.02 -0.02 -0.04 -0.02 -0.01 12 1 0.12 0.16 -0.06 -0.32 -0.27 -0.15 -0.34 -0.28 -0.17 13 1 0.17 -0.02 0.06 0.38 0.19 0.10 0.45 0.22 0.13 14 6 -0.03 -0.02 0.04 -0.05 -0.02 0.02 0.04 0.02 -0.01 15 1 -0.17 0.02 0.06 0.38 0.19 -0.10 -0.45 -0.22 0.13 16 1 -0.12 -0.16 -0.06 -0.32 -0.27 0.15 0.34 0.28 -0.17 17 16 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 20 21 A' A" A' Frequencies -- 813.0145 820.6277 859.5257 Red. masses -- 1.2593 5.6166 2.7382 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.1641 2.2880 5.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.13 0.27 -0.16 0.03 -0.05 0.03 2 6 0.06 0.03 0.00 -0.03 0.06 0.22 0.05 -0.09 0.14 3 6 -0.05 -0.02 0.00 0.05 -0.11 0.01 -0.05 0.03 0.13 4 6 -0.05 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 5 6 0.06 0.03 0.00 0.03 -0.06 0.22 0.05 -0.09 -0.14 6 6 0.05 0.02 0.00 0.13 -0.27 -0.16 0.03 -0.05 -0.03 7 1 -0.49 -0.24 0.00 -0.14 0.29 -0.05 0.00 -0.14 -0.10 8 1 -0.26 -0.12 0.00 0.09 -0.06 0.20 0.09 -0.20 0.14 9 1 -0.26 -0.12 0.00 -0.09 0.06 0.20 0.09 -0.20 -0.14 10 1 -0.49 -0.24 0.00 0.14 -0.29 -0.05 0.00 -0.14 0.10 11 6 0.02 0.00 0.03 -0.08 0.14 -0.05 -0.03 0.10 -0.10 12 1 0.20 0.20 0.04 -0.07 0.22 -0.25 0.07 0.13 0.14 13 1 -0.11 -0.13 -0.02 0.09 0.06 -0.03 0.04 0.53 -0.03 14 6 0.02 0.00 -0.03 0.08 -0.14 -0.05 -0.03 0.10 0.10 15 1 -0.11 -0.13 0.02 -0.09 -0.06 -0.03 0.04 0.53 0.03 16 1 0.20 0.20 -0.04 0.07 -0.22 -0.25 0.07 0.13 -0.14 17 16 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 23 24 A" A' A" Frequencies -- 894.3093 944.5334 955.8840 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.0751 5.5180 7.2343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.01 0.02 0.04 -0.02 0.03 0.02 0.02 2 6 -0.10 -0.03 -0.03 -0.05 0.02 -0.06 0.00 0.04 -0.09 3 6 0.06 0.03 0.00 -0.01 -0.02 0.01 -0.05 -0.04 0.02 4 6 -0.06 -0.03 0.00 -0.01 -0.02 -0.01 0.05 0.04 0.02 5 6 0.10 0.03 -0.03 -0.05 0.02 0.06 0.00 -0.04 -0.09 6 6 0.06 0.03 0.01 0.02 0.04 0.02 -0.03 -0.02 0.02 7 1 0.31 0.16 0.03 -0.22 -0.04 0.04 -0.20 -0.03 0.14 8 1 0.48 0.27 -0.03 0.15 0.13 -0.06 -0.11 0.05 -0.08 9 1 -0.48 -0.27 -0.03 0.15 0.13 0.06 0.11 -0.05 -0.08 10 1 -0.31 -0.16 0.03 -0.22 -0.04 -0.04 0.20 0.03 0.14 11 6 -0.01 0.01 0.03 0.07 -0.05 -0.07 -0.07 0.04 0.07 12 1 0.08 0.14 -0.08 -0.01 -0.30 0.39 0.01 0.30 -0.39 13 1 0.06 -0.11 0.02 -0.20 0.31 -0.05 0.21 -0.33 0.06 14 6 0.01 -0.01 0.03 0.07 -0.05 0.07 0.07 -0.04 0.07 15 1 -0.06 0.11 0.02 -0.20 0.31 0.05 -0.21 0.33 0.06 16 1 -0.08 -0.14 -0.08 -0.01 -0.30 -0.39 -0.01 -0.30 -0.39 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 25 26 27 A' A' A" Frequencies -- 956.6674 976.2046 985.6463 Red. masses -- 1.6689 2.9048 1.6946 Frc consts -- 0.8999 1.6310 0.9700 IR Inten -- 21.2318 190.8451 0.0096 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 -0.04 -0.02 -0.01 -0.13 -0.06 0.00 2 6 -0.08 -0.06 0.04 0.07 0.04 0.00 0.08 0.05 -0.01 3 6 0.01 0.01 0.00 -0.05 -0.03 0.02 -0.03 -0.01 0.00 4 6 0.01 0.01 0.00 -0.05 -0.03 -0.02 0.03 0.01 0.00 5 6 -0.08 -0.06 -0.04 0.07 0.04 0.00 -0.08 -0.05 -0.01 6 6 0.07 0.02 -0.01 -0.04 -0.02 0.01 0.13 0.06 0.00 7 1 -0.32 -0.19 -0.03 0.17 0.08 -0.01 0.51 0.26 0.03 8 1 0.43 0.17 0.03 -0.30 -0.19 0.01 -0.33 -0.15 -0.01 9 1 0.43 0.17 -0.03 -0.30 -0.19 -0.01 0.33 0.15 -0.01 10 1 -0.32 -0.19 0.03 0.17 0.08 0.01 -0.51 -0.26 0.03 11 6 -0.02 0.04 0.00 0.06 0.03 -0.05 -0.01 0.01 0.01 12 1 -0.16 -0.03 -0.21 -0.17 -0.25 0.06 -0.03 0.02 -0.07 13 1 -0.07 -0.18 -0.05 -0.39 -0.02 -0.15 0.02 -0.06 0.00 14 6 -0.02 0.04 0.00 0.06 0.03 0.05 0.01 -0.01 0.01 15 1 -0.07 -0.18 0.05 -0.39 -0.02 0.15 -0.02 0.06 0.00 16 1 -0.16 -0.03 0.21 -0.17 -0.25 -0.06 0.03 -0.02 -0.07 17 16 -0.01 -0.01 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 18 8 0.09 -0.03 0.00 0.20 -0.07 0.00 0.00 0.00 0.00 19 8 -0.04 0.07 0.00 -0.09 0.19 0.00 0.00 0.00 0.00 28 29 30 A' A" A' Frequencies -- 1025.1420 1049.1262 1103.5159 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0717 0.7760 1.2927 IR Inten -- 34.4707 0.6110 3.2883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.03 -0.08 0.15 2 6 -0.02 0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.02 0.06 3 6 0.03 0.01 0.00 0.03 0.00 0.00 -0.01 0.01 -0.04 4 6 0.03 0.01 0.00 -0.03 0.00 0.00 -0.01 0.01 0.04 5 6 -0.02 0.01 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.06 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 -0.08 -0.15 7 1 -0.03 0.02 0.05 -0.02 0.01 0.03 -0.01 0.02 0.31 8 1 0.05 0.09 -0.03 0.01 0.03 -0.01 -0.27 0.53 0.06 9 1 0.05 0.09 0.03 -0.01 -0.03 -0.01 -0.27 0.53 -0.06 10 1 -0.03 0.02 -0.05 0.02 -0.01 0.03 -0.01 0.02 -0.31 11 6 -0.04 -0.07 0.02 0.06 0.06 0.02 0.01 0.00 -0.01 12 1 0.35 0.30 0.19 -0.38 -0.32 -0.22 -0.02 -0.05 0.03 13 1 0.35 0.25 0.15 -0.31 -0.29 -0.11 -0.03 0.04 -0.01 14 6 -0.04 -0.07 -0.02 -0.06 -0.06 0.02 0.01 0.00 0.01 15 1 0.35 0.25 -0.15 0.31 0.29 -0.11 -0.03 0.04 0.01 16 1 0.35 0.30 -0.19 0.38 0.32 -0.22 -0.02 -0.05 -0.03 17 16 -0.04 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A" A' A' Frequencies -- 1165.0155 1193.3609 1223.1991 Red. masses -- 1.3488 1.0583 17.7483 Frc consts -- 1.0786 0.8880 15.6459 IR Inten -- 11.2858 1.5772 238.5941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 -0.07 -0.01 0.02 0.01 0.00 0.00 0.01 3 6 0.03 -0.04 0.07 0.01 -0.02 0.04 0.01 0.00 0.00 4 6 -0.03 0.04 0.07 0.01 -0.02 -0.04 0.01 0.00 0.00 5 6 0.00 0.00 -0.07 -0.01 0.02 -0.01 0.00 0.00 -0.01 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.11 0.24 0.51 -0.13 0.26 0.57 0.01 0.01 0.02 8 1 0.15 -0.30 -0.06 0.13 -0.26 0.02 0.02 0.00 0.01 9 1 -0.15 0.30 -0.06 0.13 -0.26 -0.02 0.02 0.00 -0.01 10 1 0.11 -0.24 0.51 -0.13 0.26 -0.57 0.01 0.01 -0.02 11 6 0.01 0.01 -0.05 0.00 0.01 0.00 -0.01 0.02 -0.01 12 1 -0.01 -0.03 0.05 -0.01 0.01 -0.04 -0.19 -0.13 -0.13 13 1 -0.06 0.17 -0.03 0.00 -0.03 0.00 -0.02 -0.05 -0.02 14 6 -0.01 -0.01 -0.05 0.00 0.01 0.00 -0.01 0.02 0.01 15 1 0.06 -0.17 -0.03 0.00 -0.03 0.00 -0.02 -0.05 0.02 16 1 0.01 0.03 0.05 -0.01 0.01 0.04 -0.19 -0.13 0.13 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.32 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.15 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.49 0.00 34 35 36 A" A" A' Frequencies -- 1268.8148 1304.7063 1314.1228 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0063 14.1678 54.8620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.02 0.01 -0.01 0.05 2 6 0.00 0.01 0.03 -0.02 0.04 -0.03 0.00 0.01 0.02 3 6 -0.03 0.05 -0.08 0.00 0.02 0.05 -0.03 0.06 -0.01 4 6 0.03 -0.05 -0.08 0.00 -0.02 0.05 -0.03 0.06 0.01 5 6 0.00 -0.01 0.03 0.02 -0.04 -0.03 0.00 0.01 -0.02 6 6 0.00 0.00 0.03 0.00 0.00 0.02 0.01 -0.01 -0.05 7 1 0.02 -0.05 -0.07 0.05 -0.10 -0.20 0.02 -0.05 -0.03 8 1 0.29 -0.61 0.04 0.00 0.00 -0.02 0.09 -0.18 0.02 9 1 -0.29 0.61 0.04 0.00 0.00 -0.02 0.09 -0.18 -0.02 10 1 -0.02 0.05 -0.07 -0.05 0.10 -0.20 0.02 -0.05 0.03 11 6 -0.01 0.00 0.03 0.01 -0.01 0.00 0.00 0.02 -0.01 12 1 0.00 0.05 -0.12 -0.02 0.15 -0.39 0.00 -0.19 0.45 13 1 0.00 -0.07 0.01 -0.28 0.43 -0.01 0.26 -0.38 0.01 14 6 0.01 0.00 0.03 -0.01 0.01 0.00 0.00 0.02 0.01 15 1 0.00 0.07 0.01 0.28 -0.43 -0.01 0.26 -0.38 -0.01 16 1 0.00 -0.05 -0.12 0.02 -0.15 -0.39 0.00 -0.19 -0.45 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A" A' A' Frequencies -- 1354.7713 1381.9458 1449.3285 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2278 IR Inten -- 0.0903 1.6560 28.9330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.07 0.01 -0.02 0.15 0.02 -0.03 0.17 2 6 -0.05 0.10 -0.08 -0.03 0.06 0.00 -0.10 0.19 -0.11 3 6 0.04 -0.06 0.08 -0.02 0.05 -0.07 0.08 -0.17 0.36 4 6 -0.04 0.06 0.08 -0.02 0.05 0.07 0.08 -0.17 -0.36 5 6 0.05 -0.10 -0.08 -0.03 0.06 0.00 -0.10 0.19 0.11 6 6 0.02 -0.04 0.07 0.01 -0.02 -0.15 0.02 -0.03 -0.17 7 1 0.10 -0.20 -0.45 0.06 -0.13 -0.14 0.11 -0.22 -0.31 8 1 0.09 -0.19 -0.05 0.23 -0.47 0.02 0.00 0.02 -0.04 9 1 -0.09 0.19 -0.05 0.23 -0.47 -0.02 0.00 0.02 0.04 10 1 -0.10 0.20 -0.45 0.06 -0.13 0.14 0.11 -0.22 0.31 11 6 -0.01 0.06 -0.06 0.03 -0.07 0.04 -0.02 0.04 0.02 12 1 -0.02 -0.10 0.31 -0.01 0.01 -0.21 -0.02 0.02 -0.07 13 1 0.14 -0.17 -0.04 -0.17 0.26 0.04 0.10 -0.26 -0.03 14 6 0.01 -0.06 -0.06 0.03 -0.07 -0.04 -0.02 0.04 -0.02 15 1 -0.14 0.17 -0.04 -0.17 0.26 -0.04 0.10 -0.26 0.03 16 1 0.02 0.10 0.31 -0.01 0.01 0.21 -0.02 0.02 0.07 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A' A" A' Frequencies -- 1532.4206 1640.6198 1652.0144 Red. masses -- 7.0153 9.5787 9.8629 Frc consts -- 9.7063 15.1905 15.8592 IR Inten -- 65.0907 3.5217 2.3724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.02 0.04 -0.08 -0.05 -0.14 0.28 0.32 2 6 0.07 -0.16 -0.05 -0.01 0.00 0.05 0.14 -0.29 -0.21 3 6 -0.09 0.28 0.26 -0.16 0.43 0.17 0.05 -0.14 -0.06 4 6 -0.09 0.28 -0.26 0.16 -0.43 0.17 0.05 -0.14 0.06 5 6 0.07 -0.16 0.05 0.01 0.00 0.05 0.14 -0.29 0.21 6 6 -0.04 0.08 -0.02 -0.04 0.08 -0.05 -0.14 0.28 -0.32 7 1 -0.04 0.10 0.08 0.01 0.00 0.12 -0.10 0.19 0.04 8 1 -0.09 0.24 -0.04 -0.03 0.09 0.03 0.01 -0.04 -0.18 9 1 -0.09 0.24 0.04 0.03 -0.09 0.03 0.01 -0.04 0.18 10 1 -0.04 0.10 -0.08 -0.01 0.00 0.12 -0.10 0.19 -0.04 11 6 0.11 -0.17 0.19 -0.11 0.31 -0.19 -0.05 0.13 -0.07 12 1 -0.14 -0.24 -0.21 -0.07 0.18 0.11 -0.04 0.08 0.04 13 1 -0.06 -0.09 0.12 0.06 -0.06 -0.17 0.03 -0.01 -0.06 14 6 0.11 -0.17 -0.19 0.11 -0.31 -0.19 -0.05 0.13 0.07 15 1 -0.06 -0.09 -0.12 -0.06 0.06 -0.17 0.03 -0.01 0.06 16 1 -0.14 -0.24 0.21 0.07 -0.18 0.11 -0.04 0.08 -0.04 17 16 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A" A" A' Frequencies -- 1729.2816 2698.7265 2702.1275 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4731 17.8306 89.2855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.33 0.22 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.18 -0.37 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.18 0.37 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.16 -0.33 0.22 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.03 -0.27 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 -0.03 0.08 -0.17 0.00 0.00 0.03 0.00 0.00 -0.02 9 1 0.03 -0.08 -0.17 0.00 0.00 0.03 0.00 0.00 0.02 10 1 0.02 -0.03 -0.27 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.01 0.01 -0.02 -0.04 0.03 0.04 -0.04 0.03 0.04 12 1 0.02 0.01 0.00 0.42 -0.39 -0.15 0.42 -0.38 -0.14 13 1 0.00 -0.01 -0.02 0.07 0.07 -0.36 0.07 0.07 -0.38 14 6 0.01 -0.01 -0.02 0.04 -0.03 0.04 -0.04 0.03 -0.04 15 1 0.00 0.01 -0.02 -0.07 -0.07 -0.36 0.07 0.07 0.38 16 1 -0.02 -0.01 0.00 -0.42 0.39 -0.15 0.42 -0.38 0.14 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A" A' A" Frequencies -- 2744.0360 2748.4198 2753.7108 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 42.2846 53.0837 60.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 0.01 -0.03 0.01 -0.01 0.03 -0.02 2 6 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 6 6 -0.02 0.03 0.02 0.01 -0.03 -0.01 0.01 -0.03 -0.02 7 1 -0.21 0.42 -0.24 -0.16 0.33 -0.19 0.17 -0.36 0.20 8 1 0.00 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 9 1 0.00 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 10 1 0.21 -0.42 -0.24 -0.16 0.33 0.19 -0.17 0.36 0.20 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 -0.02 0.02 0.01 0.03 -0.03 -0.01 -0.09 0.08 0.04 13 1 0.00 0.00 0.01 -0.01 0.00 0.03 0.04 0.02 -0.16 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.04 -0.02 -0.16 16 1 0.02 -0.02 0.01 0.03 -0.03 0.01 0.09 -0.08 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A" A' A' Frequencies -- 2761.0124 2761.6560 2770.5854 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 407.6759 248.9471 20.8040 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.02 -0.04 0.02 0.01 -0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 6 6 0.00 -0.01 -0.01 0.02 -0.04 -0.02 0.01 -0.01 -0.01 7 1 0.05 -0.10 0.06 -0.21 0.43 -0.25 -0.08 0.16 -0.09 8 1 0.00 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 9 1 0.00 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 10 1 -0.05 0.10 0.06 -0.21 0.43 0.25 -0.08 0.16 0.09 11 6 -0.01 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 12 1 0.26 -0.23 -0.11 -0.12 0.11 0.05 0.26 -0.23 -0.11 13 1 -0.12 -0.07 0.56 0.05 0.03 -0.23 -0.12 -0.06 0.52 14 6 0.01 -0.02 -0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 15 1 0.12 0.07 0.56 0.05 0.03 0.23 -0.12 -0.06 -0.52 16 1 -0.26 0.23 -0.11 -0.12 0.11 -0.05 0.26 -0.23 0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.995062574.082352756.85924 X 0.02126 0.00000 0.99977 Y 0.99977 0.00000 -0.02126 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.4 (Joules/Mol) 82.55388 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.94 215.70 237.92 (Kelvin) 327.50 347.36 413.88 526.89 590.21 636.67 646.39 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188635D-43 -43.724377 -100.679100 Total V=0 0.613716D+17 16.787967 38.655723 Vib (Bot) 0.243570D-57 -57.613377 -132.659702 Vib (Bot) 1 0.279964D+01 0.447102 1.029490 Vib (Bot) 2 0.265007D+01 0.423257 0.974585 Vib (Bot) 3 0.209582D+01 0.321353 0.739943 Vib (Bot) 4 0.135253D+01 0.131146 0.301974 Vib (Bot) 5 0.122050D+01 0.086537 0.199260 Vib (Bot) 6 0.866186D+00 -0.062389 -0.143656 Vib (Bot) 7 0.811641D+00 -0.090636 -0.208697 Vib (Bot) 8 0.665623D+00 -0.176772 -0.407033 Vib (Bot) 9 0.498429D+00 -0.302396 -0.696293 Vib (Bot) 10 0.431217D+00 -0.365304 -0.841143 Vib (Bot) 11 0.389884D+00 -0.409065 -0.941907 Vib (Bot) 12 0.381931D+00 -0.418015 -0.962515 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072894 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792443D+03 2.898968 6.675121 Vib (V=0) 1 0.334393D+01 0.524258 1.207148 Vib (V=0) 2 0.319682D+01 0.504718 1.162157 Vib (V=0) 3 0.265463D+01 0.424004 0.976306 Vib (V=0) 4 0.194199D+01 0.288246 0.663712 Vib (V=0) 5 0.181895D+01 0.259820 0.598257 Vib (V=0) 6 0.150014D+01 0.176132 0.405558 Vib (V=0) 7 0.145329D+01 0.162352 0.373830 Vib (V=0) 8 0.133250D+01 0.124667 0.287056 Vib (V=0) 9 0.120600D+01 0.081346 0.187307 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904659D+06 5.956485 13.715314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000079 -0.000001504 -0.000002832 2 6 0.000000944 0.000003400 -0.000000273 3 6 0.000000277 -0.000007119 -0.000005159 4 6 0.000000277 -0.000007119 0.000005159 5 6 0.000000944 0.000003400 0.000000273 6 6 0.000000079 -0.000001504 0.000002832 7 1 -0.000000035 0.000000172 -0.000000126 8 1 -0.000000099 0.000000092 -0.000000077 9 1 -0.000000099 0.000000092 0.000000077 10 1 -0.000000035 0.000000172 0.000000126 11 6 -0.000008014 0.000006531 0.000000326 12 1 0.000001853 0.000000088 -0.000000182 13 1 0.000000737 -0.000000214 -0.000000531 14 6 -0.000008014 0.000006531 -0.000000326 15 1 0.000000737 -0.000000214 0.000000531 16 1 0.000001853 0.000000088 0.000000182 17 16 0.000007170 -0.000002415 0.000000000 18 8 0.000001131 0.000000598 0.000000000 19 8 0.000000215 -0.000001076 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008014 RMS 0.000002912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005517 RMS 0.000001194 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04100 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42781 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvalue 1 is -4.10D-02 should be greater than 0.000000 Eigenvector: R15 R19 D21 D27 D18 1 0.52912 0.52912 -0.29145 0.29145 -0.24289 D30 R16 R20 A29 R9 1 0.24289 0.11451 0.11451 -0.10810 -0.09881 Angle between quadratic step and forces= 39.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 -0.00001 -0.00001 2.56040 R2 2.73629 0.00000 0.00000 0.00002 0.00002 2.73631 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00002 0.00002 2.75393 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 0.00003 0.00003 2.75874 R7 2.59702 -0.00001 0.00000 -0.00003 -0.00003 2.59699 R8 2.75391 0.00000 0.00000 0.00002 0.00002 2.75393 R9 2.59702 -0.00001 0.00000 -0.00003 -0.00003 2.59699 R10 2.56041 0.00000 0.00000 -0.00001 -0.00001 2.56040 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47494 0.00000 0.00000 0.00013 0.00013 4.47507 R16 4.68529 0.00000 0.00000 0.00002 0.00002 4.68531 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R19 4.47494 0.00000 0.00000 0.00013 0.00013 4.47507 R20 4.68529 0.00000 0.00000 0.00002 0.00002 4.68531 R21 2.69084 0.00000 0.00000 0.00000 0.00000 2.69084 R22 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 A4 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04452 A7 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05909 A8 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11850 A9 2.09116 0.00000 0.00000 0.00001 0.00001 2.09117 A10 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05909 A11 2.09116 0.00000 0.00000 0.00001 0.00001 2.09117 A12 2.11851 0.00000 0.00000 -0.00001 -0.00001 2.11850 A13 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A14 2.04452 0.00000 0.00000 -0.00001 -0.00001 2.04452 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.16690 0.00000 0.00000 0.00002 0.00002 2.16691 A20 2.11521 0.00000 0.00000 0.00001 0.00001 2.11522 A21 1.59438 0.00000 0.00000 0.00001 0.00001 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95091 A23 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A24 2.11521 0.00000 0.00000 0.00001 0.00001 2.11522 A25 2.16690 0.00000 0.00000 0.00002 0.00002 2.16691 A26 1.59438 0.00000 0.00000 0.00001 0.00001 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95091 A28 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A29 1.27898 0.00000 0.00000 -0.00003 -0.00003 1.27895 A30 1.18660 0.00000 0.00000 -0.00001 -0.00001 1.18659 A31 1.98241 0.00000 0.00000 0.00000 0.00000 1.98241 A32 1.86939 0.00000 0.00000 0.00001 0.00001 1.86939 A33 1.18660 0.00000 0.00000 -0.00001 -0.00001 1.18659 A34 0.91241 0.00000 0.00000 0.00001 0.00001 0.91242 A35 2.43125 0.00000 0.00000 -0.00001 -0.00001 2.43124 A36 1.47364 0.00000 0.00000 0.00000 0.00000 1.47365 A37 1.98241 0.00000 0.00000 0.00000 0.00000 1.98241 A38 1.86939 0.00000 0.00000 0.00001 0.00001 1.86939 A39 2.43125 0.00000 0.00000 -0.00001 -0.00001 2.43124 A40 1.47364 0.00000 0.00000 0.00000 0.00000 1.47365 A41 2.24422 0.00000 0.00000 0.00000 0.00000 2.24422 D1 0.02600 0.00000 0.00000 -0.00001 -0.00001 0.02599 D2 -3.13348 0.00000 0.00000 -0.00001 -0.00001 -3.13349 D3 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D7 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.02534 0.00000 0.00000 0.00001 0.00001 -0.02534 D10 -2.98486 0.00000 0.00000 0.00002 0.00002 -2.98485 D11 3.13340 0.00000 0.00000 0.00001 0.00001 3.13341 D12 0.17388 0.00000 0.00000 0.00002 0.00002 0.17390 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.96247 0.00000 0.00000 0.00001 0.00001 -2.96246 D15 2.96247 0.00000 0.00000 -0.00001 -0.00001 2.96246 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.09461 0.00000 0.00000 0.00001 0.00001 0.09463 D18 -2.68413 0.00000 0.00000 -0.00006 -0.00006 -2.68419 D19 2.16299 0.00000 0.00000 -0.00001 -0.00001 2.16297 D20 -2.86162 0.00000 0.00000 0.00002 0.00002 -2.86160 D21 0.64283 0.00000 0.00000 -0.00005 -0.00005 0.64278 D22 -0.79325 0.00000 0.00000 0.00000 0.00000 -0.79325 D23 0.02534 0.00000 0.00000 -0.00001 -0.00001 0.02534 D24 -3.13340 0.00000 0.00000 -0.00001 -0.00001 -3.13341 D25 2.98486 0.00000 0.00000 -0.00002 -0.00002 2.98485 D26 -0.17388 0.00000 0.00000 -0.00002 -0.00002 -0.17390 D27 -0.64283 0.00000 0.00000 0.00005 0.00005 -0.64278 D28 2.86162 0.00000 0.00000 -0.00002 -0.00002 2.86160 D29 0.79325 0.00000 0.00000 0.00000 0.00000 0.79325 D30 2.68413 0.00000 0.00000 0.00006 0.00006 2.68419 D31 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D32 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16297 D33 -0.02600 0.00000 0.00000 0.00001 0.00001 -0.02599 D34 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D35 3.13348 0.00000 0.00000 0.00001 0.00001 3.13349 D36 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D37 -0.87974 0.00000 0.00000 0.00002 0.00002 -0.87972 D38 -1.34681 0.00000 0.00000 0.00002 0.00002 -1.34679 D39 1.02173 0.00000 0.00000 0.00001 0.00001 1.02175 D40 -2.68151 0.00000 0.00000 0.00002 0.00002 -2.68148 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 2.75377 0.00000 0.00000 0.00002 0.00002 2.75379 D43 -1.16087 0.00000 0.00000 0.00001 0.00001 -1.16086 D44 1.41907 0.00000 0.00000 0.00002 0.00002 1.41909 D45 0.87974 0.00000 0.00000 -0.00002 -0.00002 0.87972 D46 1.34681 0.00000 0.00000 -0.00002 -0.00002 1.34679 D47 -1.02173 0.00000 0.00000 -0.00001 -0.00001 -1.02175 D48 2.68151 0.00000 0.00000 -0.00002 -0.00002 2.68148 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 -2.75377 0.00000 0.00000 -0.00002 -0.00002 -2.75379 D51 1.16087 0.00000 0.00000 -0.00001 -0.00001 1.16086 D52 -1.41907 0.00000 0.00000 -0.00002 -0.00002 -1.41909 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.154132D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0895 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0859 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(11,17) 2.368 -DE/DX = 0.0 ! ! R16 R(12,17) 2.4794 -DE/DX = 0.0 ! ! R17 R(14,15) 1.084 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,17) 2.368 -DE/DX = 0.0 ! ! R20 R(16,17) 2.4794 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8145 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.6235 -DE/DX = 0.0 ! ! A19 A(4,11,12) 124.154 -DE/DX = 0.0 ! ! A20 A(4,11,13) 121.1927 -DE/DX = 0.0 ! ! A21 A(4,11,17) 91.3514 -DE/DX = 0.0 ! ! A22 A(12,11,13) 111.7794 -DE/DX = 0.0 ! ! A23 A(13,11,17) 113.3263 -DE/DX = 0.0 ! ! A24 A(3,14,15) 121.1927 -DE/DX = 0.0 ! ! A25 A(3,14,16) 124.154 -DE/DX = 0.0 ! ! A26 A(3,14,17) 91.3514 -DE/DX = 0.0 ! ! A27 A(15,14,16) 111.7794 -DE/DX = 0.0 ! ! A28 A(15,14,17) 113.3263 -DE/DX = 0.0 ! ! A29 A(11,17,14) 73.28 -DE/DX = 0.0 ! ! A30 A(11,17,16) 67.9871 -DE/DX = 0.0 ! ! A31 A(11,17,18) 113.5839 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.108 -DE/DX = 0.0 ! ! A33 A(12,17,14) 67.9871 -DE/DX = 0.0 ! ! A34 A(12,17,16) 52.2774 -DE/DX = 0.0 ! ! A35 A(12,17,18) 139.3001 -DE/DX = 0.0 ! ! A36 A(12,17,19) 84.4335 -DE/DX = 0.0 ! ! A37 A(14,17,18) 113.5839 -DE/DX = 0.0 ! ! A38 A(14,17,19) 107.108 -DE/DX = 0.0 ! ! A39 A(16,17,18) 139.3001 -DE/DX = 0.0 ! ! A40 A(16,17,19) 84.4335 -DE/DX = 0.0 ! ! A41 A(18,17,19) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5353 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8018 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7194 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7194 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -171.0201 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5307 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 9.9627 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7373 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 169.7373 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 5.4209 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -153.7892 -DE/DX = 0.0 ! ! D19 D(2,3,14,17) 123.93 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) -163.9587 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) 36.8312 -DE/DX = 0.0 ! ! D22 D(4,3,14,17) -45.4497 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0201 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -9.9627 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -36.8312 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 163.9587 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 45.4497 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 153.7892 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -5.4209 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -123.93 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 178.8018 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.5353 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1731 -DE/DX = 0.0 ! ! D37 D(4,11,17,14) -50.4055 -DE/DX = 0.0 ! ! D38 D(4,11,17,16) -77.1663 -DE/DX = 0.0 ! ! D39 D(4,11,17,18) 58.5411 -DE/DX = 0.0 ! ! D40 D(4,11,17,19) -153.639 -DE/DX = 0.0 ! ! D41 D(13,11,17,14) -175.4595 -DE/DX = 0.0 ! ! D42 D(13,11,17,16) 157.7797 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) -66.5129 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 81.307 -DE/DX = 0.0 ! ! D45 D(3,14,17,11) 50.4055 -DE/DX = 0.0 ! ! D46 D(3,14,17,12) 77.1663 -DE/DX = 0.0 ! ! D47 D(3,14,17,18) -58.5411 -DE/DX = 0.0 ! ! D48 D(3,14,17,19) 153.639 -DE/DX = 0.0 ! ! D49 D(15,14,17,11) 175.4595 -DE/DX = 0.0 ! ! D50 D(15,14,17,12) -157.7797 -DE/DX = 0.0 ! ! D51 D(15,14,17,18) 66.5129 -DE/DX = 0.0 ! ! D52 D(15,14,17,19) -81.307 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.8704267,2.79519771,-0.723992|C,-0.8704267, 1.62889871,-1.41358|C,-0.9027617,0.34231071,-0.729923|C,-0.9027617,0.3 4231071,0.729923|C,-0.8704267,1.62889871,1.41358|C,-0.8704267,2.795197 71,0.723992|H,-0.8657057,3.75912971,-1.231827|H,-0.86288469,1.61283971 ,-2.503327|H,-0.86288469,1.61283971,2.503327|H,-0.8657057,3.75912971,1 .231827|C,-0.71986969,-0.83596329,1.413208|H,-1.11619169,-1.79465129,1 .092266|H,-0.4599117,-0.84016429,2.465572|C,-0.71986969,-0.83596329,-1 .413208|H,-0.4599117,-0.84016429,-2.465572|H,-1.11619169,-1.79465129,- 1.092266|S,1.0813283,-1.44104429,0.|O,2.1474183,-0.49709929,0.|O,1.154 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08,0.|||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 12:30:26 2017.